N-(1-methyl-1H-1,2,3-triazol-4-yl)-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 572839
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nnn(c1)C)NC(=O)c1ccc(CN2[C@H](CN3CCCC3)CCC2)cc1
• Canonical SMILES: Cn1nnc(c1)NC(=O)c1ccc(cc1)CN1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-24-15-19(22-23-24)21-20(27)17-8-6-16(7-9-17)13-26-12-4-5-18(26)14-25-10-2-3-11-25/h6-9,15,18H,2-5,10-14H2,1H3,(H,21,27)/t18-/m0/s1
• InChIKey: MMIDPUGCQQVLDG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,2,3-triazol-4-yl)-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(1-methyl-1,2,3-triazol-4-yl)-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide
• 别名: N-(1-methyl-1H-1,2,3-triazol-4-yl)-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.988269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4071885
• LogD (pH = 7.4): -0.004674041
• Log P: 2.5379755
• 摩尔折射率: 120.4794 cm^3
• 极化性: 40.640606 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.25
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6