5-chloro-1,3-dimethyl-4-({3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-1H-pyrazole

• ChemBase编号: 444776
• 分子式: C18H21ClN6
• 平均质量: 356.85254
• 单一同位素质量: 356.15162238
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCc2n(c(nn2)c2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1CN1CCc2n(CC1)c(nn2)c1ccccc1)Cl)C
• InChI: InChI=1S/C18H21ClN6/c1-13-15(17(19)23(2)22-13)12-24-9-8-16-20-21-18(25(16)11-10-24)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
• InChIKey: QJGVGBMTTCZPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1,3-dimethyl-4-({3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-1H-pyrazole
• IUPAC传统名: 5-chloro-1,3-dimethyl-4-({3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)pyrazole
• 别名: 7-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41487896
• LogD (pH = 7.4): 1.3073666
• Log P: 1.8255801
• 摩尔折射率: 122.7408 cm^3
• 极化性: 38.20264 Å^3
• 极化表面积: 51.77 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: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.9
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3