3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea

• ChemBase编号: 714938
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1cc(c2nc(sc2)C)ccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)Nc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C19H21N5OS/c1-12-20-18(11-26-12)13-5-3-6-14(9-13)21-19(25)24(2)10-17-15-7-4-8-16(15)22-23-17/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: AQPNOFQSDUVJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
• 别名: N-methyl-N'-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.174541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0210268
• LogD (pH = 7.4): 3.0215962
• Log P: 3.0216043
• 摩尔折射率: 104.4949 cm^3
• 极化性: 39.700565 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4