1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 762229
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c1(c2cc(n(n2)C)C(=O)NCc2nn3c(c2)CNCCC3)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NCc1cc2n(n1)CCCNC2)C)C
• InChI: InChI=1S/C19H26N8O/c1-12-18(13(2)25(3)22-12)16-9-17(26(4)24-16)19(28)21-10-14-8-15-11-20-6-5-7-27(15)23-14/h8-9,20H,5-7,10-11H2,1-4H3,(H,21,28)
• InChIKey: SQRUVMXNXDDZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: 1,1',3',5'-tetramethyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.447986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0987065
• LogD (pH = 7.4): -1.4691932
• Log P: -0.2121196
• 摩尔折射率: 141.2385 cm^3
• 极化性: 41.115284 Å^3
• 极化表面积: 94.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.57
• 极化表面积: 94.59 Å^2
• 可自由旋转的化学键: 4