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

• ChemBase编号: 590732
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(n(nnn1)CCCC)NC(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CCCCn1nnnc1NC(=O)NC(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H27N7O/c1-3-4-10-25-17(21-22-23-25)20-18(26)19-14(2)12-24-11-9-15-7-5-6-8-16(15)13-24/h5-8,14H,3-4,9-13H2,1-2H3,(H2,19,20,21,23,26)
• InChIKey: KTKRZYMPDZZWCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.845424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32511285
• LogD (pH = 7.4): 2.057644
• Log P: 2.3757522
• 摩尔折射率: 115.678 cm^3
• 极化性: 38.23137 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.73
• LOG S: -4.99
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7