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

• ChemBase编号: 633061
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)Cn1ncnc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H22N8O2/c1-25(8-15-12-5-3-2-4-6-14(12)23-24-15)18(28)13-7-20-16(22-17(13)27)9-26-11-19-10-21-26/h7,10-11H,2-6,8-9H2,1H3,(H,23,24)(H,20,22,27)
• InChIKey: BAAVOCYDAYRWJZ-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}-4-hydroxy-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-hydroxy-N-methyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-4-hydroxy-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.76974
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.782909
• LogD (pH = 7.4): 1.7830523
• Log P: 1.7832366
• 摩尔折射率: 115.9818 cm^3
• 极化性: 37.76826 Å^3
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.16
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 5