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

• ChemBase编号: 628686
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1ccc(c2nnc(o2)C)cc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C19H22N6O2/c1-12-21-24-18(27-12)13-7-9-14(10-8-13)20-19(26)25(2)11-17-15-5-3-4-6-16(15)22-23-17/h7-10H,3-6,11H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: GETZGUXKUOXDMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.735789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7804023
• LogD (pH = 7.4): 1.780511
• Log P: 1.7805144
• 摩尔折射率: 115.1505 cm^3
• 极化性: 38.234142 Å^3
• 极化表面积: 99.94 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.97
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 4