N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 569692
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1nc2c(n1CCCNC(=O)c1sc(nc1)CN1CCCC1)cccc2
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H22N6OS/c25-18(16-12-20-17(26-16)13-23-9-3-4-10-23)19-8-5-11-24-15-7-2-1-6-14(15)21-22-24/h1-2,6-7,12H,3-5,8-11,13H2,(H,19,25)
• InChIKey: BQIDYNBKYSUOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.471516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5134867
• LogD (pH = 7.4): 1.5186707
• Log P: 1.5725482
• 摩尔折射率: 112.6068 cm^3
• 极化性: 39.523643 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.53
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7