3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(2-methyl-1,3-benzothiazol-5-yl)urea

• ChemBase编号: 793428
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c2c(sc1C)ccc(c2)NC(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(s2)C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C18H21N5OS/c1-12-21-15-11-14(5-6-17(15)25-12)22-18(24)19-8-2-10-23-16(7-9-20-23)13-3-4-13/h5-7,9,11,13H,2-4,8,10H2,1H3,(H2,19,22,24)
• InChIKey: KXQGRDFYCIIQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(2-methyl-1,3-benzothiazol-5-yl)urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(2-methyl-1,3-benzothiazol-5-yl)urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(2-methyl-1,3-benzothiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.049001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.275896
• LogD (pH = 7.4): 2.2772307
• Log P: 2.2772486
• 摩尔折射率: 110.2067 cm^3
• 极化性: 38.19487 Å^3
• 极化表面积: 71.84 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: 2.82
• LOG S: -4.2
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6