N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 466331
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1n[nH]c3c1CCCCC3)C)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H25N7O/c1-12(2)17-9-15(22-19-20-11-21-26(17)19)18(27)25(3)10-16-13-7-5-4-6-8-14(13)23-24-16/h9,11-12H,4-8,10H2,1-3H3,(H,23,24)
• InChIKey: FQSONRRNUVNGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-7-isopropyl-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-7-isopropyl-N-methyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7543848
• LogD (pH = 7.4): 2.754496
• Log P: 2.7544975
• 摩尔折射率: 116.1425 cm^3
• 极化性: 38.239952 Å^3
• 极化表面积: 92.07 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: 1
• Log P: 2.06
• LOG S: -3.64
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4