3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 769043
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N6OS/c1-25-9-3-5-17(25)15-10-16(24-23-15)18(26)21-8-6-14-12-27-19(22-14)13-4-2-7-20-11-13/h2-5,7,9-12H,6,8H2,1H3,(H,21,26)(H,23,24)
• InChIKey: HTDSKFHMSPCYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[2-(3-pyridinyl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0251052
• LogD (pH = 7.4): 2.032638
• Log P: 2.0372326
• 摩尔折射率: 114.8381 cm^3
• 极化性: 40.81984 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.19
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6