1-methyl-3-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase编号: 714930
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Nc1cc(nn1C)c1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-25(12-17-13-7-3-4-8-14(13)22-23-17)19(27)21-18-11-16(24-26(18)2)15-9-5-6-10-20-15/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: RGFQWXMCIGWEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC传统名: 1-methyl-3-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• 别名: N-methyl-N'-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.129373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3695078
• LogD (pH = 7.4): 2.3696418
• Log P: 2.3696444
• 摩尔折射率: 115.0746 cm^3
• 极化性: 39.69545 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.32
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4