N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 701257
• 分子式: C17H17N9O2
• 平均质量: 379.37598
• 单一同位素质量: 379.15052083
• SMILES: n1nc2c(n1CCCNC(=O)c1c(nc(nc1)Cn1ncnc1)O)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H17N9O2/c27-16(12-8-20-15(22-17(12)28)9-25-11-18-10-21-25)19-6-3-7-26-14-5-2-1-4-13(14)23-24-26/h1-2,4-5,8,10-11H,3,6-7,9H2,(H,19,27)(H,20,22,28)
• InChIKey: RXGCIBSZUIBICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.780829
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.025315
• LogD (pH = 7.4): 1.0253567
• Log P: 1.0255347
• 摩尔折射率: 123.3631 cm^3
• 极化性: 37.882477 Å^3
• 极化表面积: 136.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.25
• 极化表面积: 136.53 Å^2
• 可自由旋转的化学键: 7