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

• ChemBase编号: 541783
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(nn(c1)CCC)C)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(c1nnc2n1CCNCC2)C)C
• InChI: InChI=1S/C16H25N7O/c1-4-8-22-10-13(11(2)21-22)16(24)18-12(3)15-20-19-14-5-6-17-7-9-23(14)15/h10,12,17H,4-9H2,1-3H3,(H,18,24)
• InChIKey: GXCJKZMDUXBITL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.448105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.335037
• LogD (pH = 7.4): -1.8498727
• Log P: -0.30571598
• 摩尔折射率: 104.6072 cm^3
• 极化性: 34.433285 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 0.16
• LOG S: -3.06
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5