1-methyl-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 792209
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1nc2c(n1C)ccc(NC(=O)N(C1c3c(CCC1)cccc3)C)c2
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C19H21N5O/c1-23(17-9-5-7-13-6-3-4-8-15(13)17)19(25)20-14-10-11-18-16(12-14)21-22-24(18)2/h3-4,6,8,10-12,17H,5,7,9H2,1-2H3,(H,20,25)
• InChIKey: IQUOPKFZDXSGPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 1-methyl-3-(1-methyl-1,2,3-benzotriazol-5-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• 别名: N-methyl-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 12.809985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4897375
• LogD (pH = 7.4): 3.4897397
• Log P: 3.4897413
• 摩尔折射率: 109.4016 cm^3
• 极化性: 37.69886 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2