N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 338740
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1n[nH]c2c1CCC2)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H27N7O/c1-11(2)10-14(17-24-22-15-6-7-19-8-9-25(15)17)20-18(26)16-12-4-3-5-13(12)21-23-16/h11,14,19H,3-10H2,1-2H3,(H,20,26)(H,21,23)
• InChIKey: BRPDJFVEAPGXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9957
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.05746
• LogD (pH = 7.4): -0.5723058
• Log P: 0.97164714
• 摩尔折射率: 101.7414 cm^3
• 极化性: 37.3907 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.37
• LOG S: -2.12
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5