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

• ChemBase编号: 508099
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1c(c(N2CCCC2)ccc1)C)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-15-17(10-7-11-20(15)26-12-5-6-13-26)22-21(27)25(2)14-19-16-8-3-4-9-18(16)23-24-19/h7,10-11H,3-6,8-9,12-14H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: NPTUBQIUGIBIGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.623589
• LogD (pH = 7.4): 3.6777658
• Log P: 3.6785023
• 摩尔折射率: 111.6934 cm^3
• 极化性: 40.605385 Å^3
• 极化表面积: 64.26 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: 2
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.88
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4