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

• ChemBase编号: 578993
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)N(Cc2n[nH]c3c2CCCC3)C)ccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C20H25N7O/c1-13-14(19-25-21-12-27(19)3)8-6-10-16(13)22-20(28)26(2)11-18-15-7-4-5-9-17(15)23-24-18/h6,8,10,12H,4-5,7,9,11H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: YYTRTAMJSDPQIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.319229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.333755
• LogD (pH = 7.4): 2.3341796
• Log P: 2.3341856
• 摩尔折射率: 122.8931 cm^3
• 极化性: 40.797436 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: 2.69
• LOG S: -4.26
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4