1-(6-methoxypyridin-3-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase编号: 610425
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)NC(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C16H21N5O2/c1-21(10-14-12-5-3-4-6-13(12)19-20-14)16(22)18-11-7-8-15(23-2)17-9-11/h7-9H,3-6,10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: PWJIBMRDPSUZJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.426118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8701062
• LogD (pH = 7.4): 1.8703465
• Log P: 1.8703535
• 摩尔折射率: 89.3024 cm^3
• 极化性: 32.716236 Å^3
• 极化表面积: 83.14 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: 2.08
• LOG S: -3.28
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4