3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]urea

• ChemBase编号: 780015
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(ncc1)CC1CC1)NC(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)Nc1ccnn1CC1CC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N5O/c1-15(12-24-11-9-17-4-2-3-5-18(17)14-24)22-20(26)23-19-8-10-21-25(19)13-16-6-7-16/h2-5,8,10,15-16H,6-7,9,11-14H2,1H3,(H2,22,23,26)
• InChIKey: TYUPJXWKLDATNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]urea
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-N'-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]urea

理论计算性质

JChem

• Acid pKa: 13.319141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1253413
• LogD (pH = 7.4): 1.8902122
• Log P: 2.5983963
• 摩尔折射率: 114.9532 cm^3
• 极化性: 39.22838 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.5
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6