3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

• ChemBase编号: 677004
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(n(ncc1)CC1CC1)NC(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(Nc1ccnn1CC1CC1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H21N5OS/c22-16(20-14-7-8-18-21(14)10-11-5-6-11)17-9-15-19-12-3-1-2-4-13(12)23-15/h7-8,11H,1-6,9-10H2,(H2,17,20,22)
• InChIKey: OLKHBJRDCQUWPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.308196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3133802
• LogD (pH = 7.4): 2.3138504
• Log P: 2.313857
• 摩尔折射率: 100.7376 cm^3
• 极化性: 33.604595 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.47
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5