1-[(3S)-1-benzylpyrrolidin-3-yl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

• ChemBase编号: 633424
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1nc2c(n1C)ccc(c2)NC(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nnn2C)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-24-18-8-7-15(11-17(18)22-23-24)20-19(26)21-16-9-10-25(13-16)12-14-5-3-2-4-6-14/h2-8,11,16H,9-10,12-13H2,1H3,(H2,20,21,26)/t16-/m0/s1
• InChIKey: RUUZIRBVVNLLIZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
• IUPAC传统名: 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-(1-methyl-1,2,3-benzotriazol-5-yl)urea
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.958212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40322506
• LogD (pH = 7.4): 1.3708793
• Log P: 2.2441187
• 摩尔折射率: 112.9088 cm^3
• 极化性: 39.303898 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.16
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4