1-(cyclopropylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 847111
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)CC1CC1
• Canonical SMILES: O=C(C1CCCN1CC1CC1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C18H21N3OS/c22-18(17-2-1-9-21(17)10-13-3-4-13)20-15-7-5-14(6-8-15)16-11-23-12-19-16/h5-8,11-13,17H,1-4,9-10H2,(H,20,22)
• InChIKey: RVROWFMVSKZQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.065642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62255394
• LogD (pH = 7.4): 2.395107
• Log P: 3.1926541
• 摩尔折射率: 93.5509 cm^3
• 极化性: 36.889923 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.84
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5