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

• ChemBase编号: 703076
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12c(c3n[nH]c(c3)CC(C)C)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1n[nH]c(c1)CC(C)C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C19H24N6/c1-10(2)6-11-7-15(24-23-11)17-13(9-20)19(21)22-14-8-12-4-5-16(18(14)17)25(12)3/h7,10,12,16H,4-6,8H2,1-3H3,(H2,21,22)(H,23,24)/t12-,16+/m0/s1
• InChIKey: HJFFWUHTPPKWLZ-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-12-methyl-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-12-methyl-3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-(5-isobutyl-1H-pyrazol-3-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: 14.4426565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14521348
• LogD (pH = 7.4): 1.917278
• Log P: 2.7045727
• 摩尔折射率: 100.0674 cm^3
• 极化性: 38.50029 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -3.66
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3