N-cyclopropyl-4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxamide

• ChemBase编号: 836055
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H26N6O2/c1-27-18-5-2-14(8-15(18)10-25-13-20-12-22-25)9-24-7-6-21-17(11-24)19(26)23-16-3-4-16/h2,5,8,12-13,16-17,21H,3-4,6-7,9-11H2,1H3,(H,23,26)
• InChIKey: HXQBYXKLBQQUSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.103583
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3228345
• LogD (pH = 7.4): -0.5651146
• Log P: 0.2590941
• 摩尔折射率: 114.2694 cm^3
• 极化性: 39.511765 Å^3
• 极化表面积: 84.31 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: 6
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.81
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7