3-[(cyclopropylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 343679
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCC1CC1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCC2CC2)cc(c1)S(=O)(=O)N1CCCC1)NCCn1ccnc1
• InChI: InChI=1S/C20H27N5O3S/c26-20(22-6-10-24-9-5-21-15-24)17-11-18(23-14-16-3-4-16)13-19(12-17)29(27,28)25-7-1-2-8-25/h5,9,11-13,15-16,23H,1-4,6-8,10,14H2,(H,22,26)
• InChIKey: QUHYUHIHDWQURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopropylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: 3-[(cyclopropylmethyl)amino]-N-[2-(imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: 3-[(cyclopropylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.112656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13396005
• LogD (pH = 7.4): 0.59962165
• Log P: 0.66702485
• 摩尔折射率: 113.6017 cm^3
• 极化性: 42.982243 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.89
• LOG S: -5.28
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8