(1R,9S)-5-amino-3-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 730794
• 分子式: C18H21ClN6
• 平均质量: 356.85254
• 单一同位素质量: 356.15162238
• SMILES: c1(c2c3[C@@H]4N([C@H](Cc3nc(c2C#N)N)CC4)C)c(n(nc1CC)C)Cl
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(CC)nn(c1Cl)C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C18H21ClN6/c1-4-11-16(17(19)25(3)23-11)14-10(8-20)18(21)22-12-7-9-5-6-13(15(12)14)24(9)2/h9,13H,4-7H2,1-3H3,(H2,21,22)/t9-,13+/m0/s1
• InChIKey: XVCTWROPDCIKAI-TVQRCGJNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.338642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18889582
• LogD (pH = 7.4): 1.8087366
• Log P: 2.1396883
• 摩尔折射率: 110.8564 cm^3
• 极化性: 38.474804 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.65
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 2